8K9U

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 2 (ADKI2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978490
Spacegroup name	P 21 21 21
Unit cell lengths	69.717, 92.257, 162.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.740 - 2.830
R-factor	0.2279
Rwork	0.225
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.731
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	2.980
High resolution limit [Å]	2.830	2.830
Rmerge	0.208	1.478
Rmeas	0.217	1.537
Rpim	0.059	0.417
Total number of observations	340275	49606
Number of reflections	25783	3705
<I/σ(I)>	11.9	1.9
Completeness [%]	99.9
Redundancy	13.2	13.4
CC(1/2)	0.997	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	MES pH 6.0, PEG4000